Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by

Same author

Surface-Driven Electron Localization and Defect Heterogeneity in Ceria.

Journal of the American Chemical Society·2025

Same author

Modelling silica using MACE-MP machine learnt interatomic potentials.

Physical chemistry chemical physics : PCCP·2025

Same author

Probing Dopant Size Effects on Defect Clustering and Vacancy Ordering in Lanthanide-doped Ceria.

Journal of the American Chemical Society·2025

Same author

Optimizing the Au Particle Doping Size for Enhanced Photocatalytic Disinfection under Low-Intensity Visible Light.

ACS nano·2025

Same author

Discharging of Ramsdellite MnO<sub>2</sub> Cathode in a Lithium-Ion Battery.

Chemistry of materials : a publication of the American Chemical Society·2024

Same author

Environment-Driven Variability in Absolute Band Edge Positions and Work Functions of Reduced Ceria.

Journal of the American Chemical Society·2024

Same journal

Lasing characteristics and stress-tuning effects in GaN beam microcavities.

Nanoscale·2026

Same journal

Unraveling the synergy of core doping and the motif shell in atomically precise PtAg nanoclusters for CF<sub>3</sub>-ketone alkynylation.

Nanoscale·2026

Same journal

A dual-functional heavy-metal-free quantum dot/TiO<sub>2</sub> hybrid system for simultaneous pollutant degradation and green hydrogen production.

Nanoscale·2026

Same journal

Rational design of spherical NiCoB@rGO nanocomposites for efficient electrochemical energy storage.

Nanoscale·2026

Same journal

Ligand-controlled engineering of Cu-H active sites on Cu<sub>25</sub> hydride nanoclusters for efficient CO<sub>2</sub> electroreduction.

Nanoscale·2026

Same journal

Isostructural Co/Ni-containing banana-shaped polyoxometalates for visible-light-driven hydrogen production.

Nanoscale·2026

See all related articles

Search research articles

Related Experiment Video

Updated: Mar 6, 2026

A Protocol for Computer-Based Protein Structure and Function Prediction

A Protocol for Computer-Based Protein Structure and Function Prediction

Published on: November 3, 2011

An efficient genetic algorithm for structure prediction at the nanoscale.

Tomas Lazauskas¹, Alexey A Sokol¹, Scott M Woodley¹

¹University College London, Kathleen Lonsdale Materials Chemistry, Department of Chemistry, 20 Gordon Street, London WC1H 0AJ, UK. t.lazauskas@ucl.ac.uk.

|March 3, 2017

Summary

This summary is machine-generated.

A new global optimization technique enhances structure diversity using a Lamarckian genetic algorithm. This method efficiently explores complex energy landscapes, successfully locating minima for various atomic systems like LJ38, ZnO, Ni13, and C60.

More Related Videos

Scalable Nanohelices for Predictive Studies and Enhanced 3D Visualization

Scalable Nanohelices for Predictive Studies and Enhanced 3D Visualization

Published on: November 12, 2014

Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins

Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins

Published on: July 8, 2025

Related Experiment Videos

Last Updated: Mar 6, 2026

A Protocol for Computer-Based Protein Structure and Function Prediction

A Protocol for Computer-Based Protein Structure and Function Prediction

Published on: November 3, 2011

Scalable Nanohelices for Predictive Studies and Enhanced 3D Visualization

Scalable Nanohelices for Predictive Studies and Enhanced 3D Visualization

Published on: November 12, 2014

Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins

Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins

Published on: July 8, 2025

Area of Science:

Computational Chemistry
Materials Science
Optimization Algorithms

Background:

Global optimization is crucial for understanding material properties and predicting stable structures.
Exploring complex energy landscapes is computationally challenging, requiring efficient search algorithms.

Purpose of the Study:

To develop and implement a novel global optimization technique for enhanced structure diversity.
To demonstrate the technique's efficacy on challenging energy landscapes and diverse chemical systems.

Main Methods:

Lamarckian genetic algorithm with a focus on structure diversity.
Topological analysis for duplicate removal and geometrical prescreening.
Introduction of new mutation move classes to improve search success.

Main Results:

Successfully located double funnels for the Lennard-Jones 38 atom system (LJ38).
Identified new local and global minima for ionic semiconductor (ZnO)1-32 clusters.
Extensively explored potential energy surfaces for metallic Ni13 and covalently bonded C60.

Conclusions:

The developed technique, implemented in the Knowledge Led Master Code (KLMC), significantly improves the exploration of complex energy landscapes.
KLMC demonstrates broad applicability across different bonding types (van der Waals, ionic, metallic, covalent).
The method provides a powerful tool for discovering stable atomic and molecular structures.